
 CHEMBL3104125

 69 72  0  0  0  0  0  0  0  0999 V2000
    3.5229   -1.1066    2.8986 C   0  0  0  0  0
    3.0840    0.2878    3.3164 C   0  0  0  0  0
    3.7782    1.3765    2.5822 C   0  0  0  0  0
    3.9685    2.5833    3.1298 N   0  0  0  0  0
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    3.5624    3.6446   -1.8159 C   0  0  0  0  0
    6.7967    3.4748    0.0593 N   0  0  0  0  0
    7.6619    2.4555    0.7101 C   0  0  0  0  0
    8.1141    1.2772   -0.1883 C   0  0  0  0  0
    8.7532    1.7848   -1.4236 N   0  0  0  0  0
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    9.3979    0.7880   -2.1799 C   0  0  0  0  0
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    9.7246   -0.6055   -4.1806 C   0  0  0  0  0
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   10.5946   -2.3793   -6.3284 O   0  0  0  0  0
   12.2059   -4.0673   -5.7821 C   0  0  0  0  0
   13.6927   -3.8972   -5.4220 C   0  0  0  0  0
   14.3384   -2.7015   -6.1097 C   0  0  0  0  0
   11.5611   -5.2936   -5.1096 C   0  0  0  0  0
   12.2182   -6.6150   -5.4842 C   0  0  0  0  0
    8.0286    1.0011   -4.1269 F   0  0  0  0  0
    3.0078   -1.8622    3.5009 H   0  0  0  0  0
    4.6017   -1.2397    3.0333 H   0  0  0  0  0
    3.2873   -1.2978    1.8460 H   0  0  0  0  0
    3.2624    0.4020    4.3924 H   0  0  0  0  0
    2.0039    0.3878    3.1596 H   0  0  0  0  0
    5.4669    2.1317   -0.8884 H   0  0  0  0  0
    5.2270    5.7032    0.3321 H   0  0  0  0  0
    3.7257    7.3586   -0.7125 H   0  0  0  0  0
    2.1041    6.6529   -2.4523 H   0  0  0  0  0
    1.9859    4.2754   -3.1451 H   0  0  0  0  0
    3.4863    2.6052   -2.1284 H   0  0  0  0  0
    7.1969    2.0604    1.6203 H   0  0  0  0  0
    8.5627    2.9763    1.0634 H   0  0  0  0  0
    8.8079    0.6649    0.3996 H   0  0  0  0  0
    7.2554    0.6445   -0.4460 H   0  0  0  0  0
    8.4832    3.2100   -2.9699 H   0  0  0  0  0
    7.0195    2.2857   -2.5541 H   0  0  0  0  0
    8.3896    4.4539   -0.8840 H   0  0  0  0  0
    6.8920    4.6345   -1.7458 H   0  0  0  0  0
    9.3725   -0.8439   -5.1775 H   0  0  0  0  0
   12.0006   -1.3952   -1.7929 H   0  0  0  0  0
   10.8440    0.3990   -0.6215 H   0  0  0  0  0
   12.1744   -2.8001   -3.5932 H   0  0  0  0  0
   12.1480   -4.2087   -6.8708 H   0  0  0  0  0
   14.2472   -4.7907   -5.7306 H   0  0  0  0  0
   13.8310   -3.8095   -4.3388 H   0  0  0  0  0
   14.2451   -2.7791   -7.1975 H   0  0  0  0  0
   15.4046   -2.6602   -5.8641 H   0  0  0  0  0
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   10.5037   -5.3414   -5.4027 H   0  0  0  0  0
   11.5706   -5.1855   -4.0182 H   0  0  0  0  0
   12.3201   -6.7142   -6.5693 H   0  0  0  0  0
   11.6125   -7.4522   -5.1225 H   0  0  0  0  0
   13.2096   -6.7084   -5.0311 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  7  1  0  0  0
  3  4  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3104125

>  <PubChem CID>
69670211

>  <Formula>
C27H34FN5O2

>  <Molecular Weight>
479.600000

>  <IUPAC Name>
2-ethyl-N-[4-[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)-phenylmethyl]piperazin-1-yl]-3-fluorophenyl]butanamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=NOC(=N1)C(C2=CC=CC=C2)N3CCN(CC3)C4=C(C=C(C=C4)NC(=O)C(CC)CC)F

>  <Isomeric SMILES>
CCC1=NOC(=N1)C(C2=CC=CC=C2)N3CCN(CC3)C4=C(C=C(C=C4)NC(=O)C(CC)CC)F

>  <InChI Std. ID>
InChI=1S/C27H34FN5O2/c1-4-19(5-2)26(34)29-21-12-13-23(22(28)18-21)32-14-16-33(17-15-32)25(20-10-8-7-9-11-20)27-30-24(6-3)31-35-27/h7-13,18-19,25H,4-6,14-17H2,1-3H3,(H,29,34)

>  <InChI Key>
AMPRKYXQMPOVTC-UHFFFAOYSA-N

